2-[[2-[10,15-bis[1-[(2-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-20-[1-[(2-methylphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid

C72H56N8O6+4 — CID 58584365

IUPAC2-[[2-[10,15-bis[1-[(2-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-20-[1-[(2-methylphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid
SMILESCc1ccccc1C[n+]1ccccc1-c1c2nc(c(-c3cccc[n+]3Cc3ccccc3C(=O)O)c3ccc([nH]3)c(-c3cccc[n+]3Cc3ccccc3C(=O)O)c3nc(c(-c4cccc[n+]4Cc4ccccc4C(=O)O)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C72H52N8O6/c1-46-18-2-3-19-47(46)42-77-38-14-10-26-62(77)66-54-30-32-56(73-54)67(63-27-11-15-39-78(63)43-48-20-4-7-23-51(48)70(81)82)58-34-36-60(75-58)69(65-29-13-17-41-80(65)45-50-22-6-9-25-53(50)72(85)86)61-37-35-59(76-61)68(57-33-31-55(66)74-57)64-28-12-16-40-79(64)44-49-21-5-8-24-52(49)71(83)84/h2-41H,42-45H2,1H3,(H-3,73,74,75,76,81,82,83,84,85,86)/p+4/b66-54+,66-55+,67-56+,67-58+,68-57+,68-59+,69-60+,69-61+
InChIKeyVMPXNLFKKZHKHQ-HQFQOVGFSA-R
MW1129.29 g/mol
LogP12.07
Rot. Bonds15

About 2-[[2-[10,15-bis[1-[(2-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-20-[1-[(2-methylphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid

2-[[2-[10,15-bis[1-[(2-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-20-[1-[(2-methylphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid (PubChem CID 58584365) has the molecular formula C72H56N8O6+4 and a molecular weight of 1129.29 g/mol. Its IUPAC name is 2-[[2-[10,15-bis[1-[(2-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-20-[1-[(2-methylphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-[10,15-bis[1-[(2-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-20-[1-[(2-methylphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid
PubChem CID58584365
Molecular FormulaC72H56N8O6+4
Molecular Weight1129.29 g/mol
Exact Mass1128.43
IUPAC Name2-[[2-[10,15-bis[1-[(2-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-20-[1-[(2-methylphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid
SMILESCc1ccccc1C[n+]1ccccc1-c1c2nc(c(-c3cccc[n+]3Cc3ccccc3C(=O)O)c3ccc([nH]3)c(-c3cccc[n+]3Cc3ccccc3C(=O)O)c3nc(c(-c4cccc[n+]4Cc4ccccc4C(=O)O)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C72H52N8O6/c1-46-18-2-3-19-47(46)42-77-38-14-10-26-62(77)66-54-30-32-56(73-54)67(63-27-11-15-39-78(63)43-48-20-4-7-23-51(48)70(81)82)58-34-36-60(75-58)69(65-29-13-17-41-80(65)45-50-22-6-9-25-53(50)72(85)86)61-37-35-59(76-61)68(57-33-31-55(66)74-57)64-28-12-16-40-79(64)44-49-21-5-8-24-52(49)71(83)84/h2-41H,42-45H2,1H3,(H-3,73,74,75,76,81,82,83,84,85,86)/p+4/b66-54+,66-55+,67-56+,67-58+,68-57+,68-59+,69-60+,69-61+
InChIKeyVMPXNLFKKZHKHQ-HQFQOVGFSA-R
XLogP12.07
TPSA184.78 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001129.29
LogP ≤ 512.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[[2-[10,15-bis[1-[(2-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-20-[1-[(2-methylphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[10,15-bis[1-[(2-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-20-[1-[(2-methylphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[2-[10,15-bis[1-[(2-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-20-[1-[(2-methylphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid (CID 58584365) is 2-[[2-[10,15-bis[1-[(2-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-20-[1-[(2-methylphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[2-[10,15-bis[1-[(2-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-20-[1-[(2-methylphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[2-[10,15-bis[1-[(2-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-20-[1-[(2-methylphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid is Cc1ccccc1C[n+]1ccccc1-c1c2nc(c(-c3cccc[n+]3Cc3ccccc3C(=O)O)c3ccc([nH]3)c(-c3cccc[n+]3Cc3ccccc3C(=O)O)c3nc(c(-c4cccc[n+]4Cc4ccccc4C(=O)O)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of 2-[[2-[10,15-bis[1-[(2-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-20-[1-[(2-methylphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid?
The InChIKey is VMPXNLFKKZHKHQ-HQFQOVGFSA-R. The full InChI is InChI=1S/C72H52N8O6/c1-46-18-2-3-19-47(46)42-77-38-14-10-26-62(77)66-54-30-32-56(73-54)67(63-27-11-15-39-78(63)43-48-20-4-7-23-51(48)70(81)82)58-34-36-60(75-58)69(65-29-13-17-41-80(65)45-50-22-6-9-25-53(50)72(85)86)61-37-35-59(76-61)68(57-33-31-55(66)74-57)64-28-12-16-40-79(64)44-49-21-5-8-24-52(49)71(83)84/h2-41H,42-45H2,1H3,(H-3,73,74,75,76,81,82,83,84,85,86)/p+4/b66-54+,66-55+,67-56+,67-58+,68-57+,68-59+,69-60+,69-61+.
What are the key properties of 2-[[2-[10,15-bis[1-[(2-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-20-[1-[(2-methylphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid?
2-[[2-[10,15-bis[1-[(2-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-20-[1-[(2-methylphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid has a molecular weight of 1129.29 g/mol, XLogP of 12.07, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[10,15-bis[1-[(2-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-20-[1-[(2-methylphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid is sourced from PubChem (CID 58584365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).